MMsINC Database Search


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MMsINC code: MMs00137567

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O=C1N(C(=O)CC1c1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C18H14N2O2/c21-17-10-14(15-11-19-16-9-5-4-8-13(15)16)18(22)20(17)12-6-2-1-3-7-12/h1-9,11,14,19H,10H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6436 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -3.89288	SlogP: 3.215	Reactive groups: 0

Topological Properties
Globularity: 0.072707	Sterimol/B1: 2.67766	Sterimol/B2: 3.43671	Sterimol/B3: 4.77689
Sterimol/B4: 4.99062	Sterimol/L: 16.1987

Surface and Volume Properties
Accessible surface: 515.223	Positive charged surface: 267.442	Negative charged surface: 243.05	Volume: 274.625
Hydrophobic surface: 405.504	Hydrophilic surface: 109.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.